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BDBM748427

E3L038815
Internal ID: BDB038815
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038815/BDB038815.sdf
Basic Properties
Compound ID
E3L038815
Internal ID
BDB038815
Molecular formula
C35H46F2N4O5S
Molecular weight
672.839000
Exact mass
672.315698
XLogP
5.0008
TPSA
116.8400
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
47 / 6
Activity summary
Ki unknown 0.04000000 nM
1 activity record(s) imported
InChIKey
VMOQDLYJQCKIKJ-IOAOZTLTSA-N
SMILES
CC1(C)C[C@@](F)(C(=O)N[C@@H]2CC[C@@H](Oc3ccc(C(C)(C)C(=O)NS(=O)(=O)N4CCC4)cc3-c3cccc(F)c3C3CCC3)C2)CN1
Aliases
BDBM748427 (preferred) BDBM748427 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748427 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748427 Open - 10.7270/Q22N56WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C[C@@](F)(C(=O)N[C@@H]2CC[C@@H](Oc3ccc(C(C)(C)C(=O)NS(=O)(=O)N4CCC4)cc3-c3cccc(F)c3C3CCC3)C2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038815/BDB038815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038815/BDB038815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038815/BDB038815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038815/BDB038815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038815/BDB038815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748427 Ki 0.04 nM Very high DOI: 10.7270/Q22N56WT 1